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CaLa2(TbRh)2

Alexandria ALEX

Alex-ID: agm017303220 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaLa2(TbRh)2
Alex-ID
agm017303220
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.82
ų
Cell a
6.5135
Å
Cell b
6.5135
Å
Cell c
9.2714
Å
α angle
66.87
°
β angle
113.13
°
γ angle
144.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2(TbRh)2
Ca
1.00 · 14.3%
La
2.00 · 28.6%
Tb
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.5177
eV/atom
Corrected total energy
-39.4487
eV
Raw total energy
-39.4486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.8560
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

La7Rh3 Tb5Rh3 Tb7Rh3 Ca

Computed at

2025-04-30 13:05:32

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017303220).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm017303220
data_agm017303220
_cell_length_a     6.51353
_cell_length_b     6.51353
_cell_length_c     9.27141
_cell_angle_alpha  66.86575
_cell_angle_beta   113.13425
_cell_angle_gamma  144.95333
_cell_volume       205.81601
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  La1 La 0.33193 0.66807 0.20672 1.00000
  La2 La 0.66807 0.33193 0.79328 1.00000
  Tb1 Tb 0.12033 0.87967 0.42036 1.00000
  Tb2 Tb 0.87967 0.12033 0.57964 1.00000
  Rh1 Rh 0.69304 0.30696 0.26032 1.00000
  Rh2 Rh 0.30696 0.69304 0.73968 1.00000
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